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Development of a Method To Consistently Quantify the Structural Distance between Scaffolds and To Assess Scaffold Hopping Potential.
Ruifang Li
Dagmar Stumpfe
Martin Vogt
Hanna Geppert
Jürgen Bajorath
Published in:
J. Chem. Inf. Model. (2011)
Keyphrases
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preprocessing
significant improvement
experimental evaluation
high accuracy
synthetic data
high precision
similarity measure
dynamic programming
neural network
decision trees
pairwise
support vector machine svm
distance transform
distance matrix